Role of substitution Zr-site on the electronic structure and magnetic properties of BaTiO3 materials: A first principles calculation

Abstract

In this study, we employ density functional theory calculations to investigate the electronic band structures, density of states, and magnetic properties of pure BaTiO₃ and Zr-doped BaTiO₃ compounds. The intrinsic BaTiO₃ compound exhibits an indirect band gap of 1.80 eV, which is larger than the range of 1.61–1.71 eV observed for Zr-doped BaTiO₃. By systematically exploring the Zr substitution at different Ti sites, we analyze the impact of Zr doping on the electronic structure of BaTiO₃ materials. The introduction of Zr doping induces significant modifications in the band structure and density of states, resulting in the emergence of new energy levels within the band gap. These findings enhance the understanding of the electronic properties of BaTiO₃ and Zr-doped BaTiO₃ materials, paving the way for potential applications in electronic and optical devices.